Prediction of Chromatographic Retention and Protein Identification in Liquid Chromatography/Mass Spectrometry

2002 ◽  
Vol 74 (22) ◽  
pp. 5826-5830 ◽  
Author(s):  
Magnus Palmblad ◽  
Margareta Ramström ◽  
Karin E. Markides ◽  
Per Håkansson ◽  
Jonas Bergquist
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Protein Identification ◽  
Chromatographic Retention ◽  
Liquid Chromatography Mass Spectrometry ◽  
Chromatography Mass Spectrometry

scholarly journals N-Alkylpyridinium sulfonates for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry–based metabolomics

2021 ◽  
Author(s):  
Rainer Stoffel ◽  
Michael A. Quilliam ◽  
Normand Hardt ◽  
Anders Fridstrom ◽  
Michael Witting
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Retention Time ◽  
Reversed Phase ◽  
Chromatographic Retention ◽  
Phase System ◽  
Liquid Chromatography Mass Spectrometry ◽  
Reversed Phase Liquid Chromatography ◽  
Chromatography Mass Spectrometry ◽  
Phase Liquid

Abstract Chromatographic retention time information is valuable, orthogonal information to MS and MS/MS data that can be used in metabolite identification. However, while comparison of MS data between different instruments is possible to a certain degree, retention times (RTs) can vary extensively, even when nominally the same phase system is used. Different factors such as column dead volumes, system extra column volume, and gradient dwell volume can influence absolute retention times. Retention time indexing (RTI), routinely employed in gas chromatography (e.g., Kovats index), allows compensation for deviations in experimental conditions. Different systems have been reported for RTI in liquid chromatography, but none of them have been applied to metabolomics to the same extent as they have with GC. Recently, a more universal RTI system has been reported based on a homologous series of N-alkylpyridinium sulfonates (NAPS). These reference standards ionize in both positive and negative ionization modes and are UV-active. We demonstrate the NAPS can be used for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry (RP-LC–MS)–based metabolomics. Having measured >500 metabolite standards and varying flow rate and column dimension, we show that conversion of RT to retention indices (RI) substantially improves comparability of retention information and enables to use of RI for metabolite annotation and identification.

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